Projects search

A posteriori corrections to the configuration interaction method : a single-reference and multi-reference study

Authors:

Murat Erturk, L. Meissner

Academic press:

Mol. Phys (year: 2015, volume: 113, pages: 3014-3022), Publisher: Taylor Francis

Status:

Published

DOI:

10.1080/00268976.2015.1066040 – link to the publication

The effect of nitrido, azide, and nitrosyl ligands on magnetization densities and magnetic properties of iridium PNP pincer-type complexes

Authors:

Daniel Stuart, P. Tecmer, Paul W. Ayers, K. Boguslawski

Academic press:

RSC Adv. (year: 2015, volume: 5, pages: 84311 - 84320), Publisher: RSC

Status:

Published

DOI:

10.1039/C5RA17507K – link to the publication

Size-Extensivity Corrections in Single- and Multireference Configuration Interaction Calculations

Authors:

Murat Erturk, L. Meissner

Academic press:

Adv. Quantum Chem. (year: 2016, volume: 73, pages: 145), Publisher: Elsevier

Status:

Published

DOI:

10.1016/bs.aiq.2015.07.001 – link to the publication

The correlation effects in density functional theory along the dissociation path

Authors:

A. Buksztel, S. Śmiga, I. Grabowski,

Academic press:

Adv. Quantum Chem. (year: 2016, volume: 73, pages: 263-283), Publisher: Elsevier

Status:

Published

DOI:

10.1016/bs.aiq.2015.07.002 – link to the publication

Accurate non-covalent interaction energies via an efficient MP2 scaling procedure

Authors:

E. Fabiano, F. Della Sala, I. Grabowski,

Academic press:

Chem. Phys. Lett. (year: 2015, volume: 635, pages: 262 - 267), Publisher: Elsevier

Status:

Published

DOI:

10.1016/j.cplett.2015.06.082 – link to the publication

Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method.

Authors:

I. Grabowski, E. Fabiano, S. Śmiga, A. Buksztel, A. M. Teale, F. Della Sala,

Academic press:

J. Chem. Phys. (year: 2014, volume: 141, pages: 024113-1 - 024113-12), Publisher: AIP

Status:

Published

DOI:

10.1063/1.4887097 – link to the publication

Dissecting the bond-formation process of d10-metal–ethene complexes with multireference approaches

Authors:

Yilin Zhao, Pawel Tecmer, K. Boguslawski, Corinne Duperrouzel, Gergely Barcza, Örs Legeza, Paul W. Ayers

Academic press:

Theor. Chem. Acc (year: 2015, volume: 134, pages: 120), Publisher: Springer

Status:

Published

DOI:

10.1007/s00214-015-1726-3 – link to the publication

Linearized Coupled Cluster Correction on the Antisymmetric Product of 1-Reference Orbital Geminals

Authors:

K. Boguslawski, Paul W. Ayers

Academic press:

J. Chem. Theory Comput. (year: 2015, volume: 11, pages: 5252 - 5261), Publisher: ACS

Status:

Published

DOI:

10.1021/acs.jctc.5b00776 – link to the publication

Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods

Authors:

S. Śmiga, F. Della Sala, A. Buksztel, I. Grabowski, E. Fabiano

Academic press:

J. Comput. Chem. (year: 2016, volume: 37, pages: 2081-2090), Publisher: Wiley

Status:

Published

DOI:

10.1002/jcc.24436 – link to the publication

Density based analysis of Spin-Resolved MP2 method

Authors:

M. Witkowski, S. Śmiga, I. Grabowski

Academic press:

Adv. Quantum Chem. *76* (2017); 1 - 15 (year: 2017, volume: 76, pages: 46037), Publisher: Elsevier

Status:

Published

DOI:

10.1016/bs.aiq.2017.05.004 – link to the publication

Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals

Authors:

Szymon Śmiga, Eduardo Fabiano, Lucian A. Constantin, and Fabio Della Sala

Academic press:

J. Chem. Phys. (year: 2017, volume: 146, pages: 64105), Publisher: AIP

Status:

Published

DOI:

10.1063/1.4975092 – link to the publication

Jellium-with-gap model applied to semilocal kinetic functionals

Authors:

Lucian A. Constantin, Eduardo Fabiano,Szymon Śmiga, Fabio Della Sala

Academic press:

PHYSICAL REVIEW B (year: 2017, volume: 95, pages: 115153), Publisher: APS

Status:

Published

DOI:

10.1103/PhysRevB.95.115153 – link to the publication

Analysis of two-orbital correlations in wave functions restricted to electron-pair states

Authors:

K. Bogusławska, P. Tecmer, Ors Legeza,

Academic press:

Phys. Rev. B. (year: 2016, volume: 94, pages: 155126), Publisher: APS

Status:

Published

DOI:

10.1103/PhysRevB.94.155126 – link to the publication

Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method

Authors:

S. Śmiga, O. Franck, B. Mussard, A. Buksztel, I. Grabowski, E. Luppi, J. Toulouse

Academic press:

J. Chem. Phys (year: 2016, volume: 145, pages: 144102-1 - 144102-12), Publisher: AIP

Status:

Published

DOI:

10.1063/1.4964319 – link to the publication

On the Multi-Reference Nature of Plutonium Oxides: PuO2 2+, PuO2, PuO3 and PuO2(OH)2

Authors:

K. Bogusławska, Florent Real, P. Tecmer, Corinne Duperrouzel, Andre Severo Pereira Gomes, Örs Legeza, Paul W. Ayers, Valerie Vallet,

Academic press:

Phys. Chem. Chem. Phys. (year: 2017, volume: x, pages: 46035), Publisher: Royal Society of Chemistry

Status:

Published

DOI:

10.1039/C6CP05429C – link to the publication

Dissecting the cation-cation interaction between two uranyl units

Authors:

P. Tecmer, Sung W. Hong, K. Bogusławska

Academic press:

Phys. Chem. Chem. Phys. (year: 2016, volume: 18, pages: 18305 - 18311), Publisher: Royal Society of Chemistry

Status:

Published

DOI:

10.1039/c6cp03542f – link to the publication

Relativistic Methods in Computational Quantum Chemistry

Authors:

P. Tecmer, K. Bogusławska, dr Dariusz Kędziera,

Book:

Handbook of Computational Chemistry (year: 2016, volume: 2, pages: 15707), Publisher: Springer Netherlands

Status:

Published